CID 46944507

C23H24BrFeN3+2 — CID 46944507

IUPAC—
SMILESBrc1ccc2nc([C]3[CH][CH][CH][CH]3)c(NC3CCCCC3)n2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H19BrN3.C5H5.Fe/c19-14-10-11-16-21-17(13-6-4-5-7-13)18(22(16)12-14)20-15-8-2-1-3-9-15;1-2-4-5-3-1;/h4-7,10-12,15,20H,1-3,8-9H2;1-5H;/q;;+2
InChIKeyBKMJXIQYKKPWLB-UHFFFAOYSA-N
MW478.22 g/mol
LogP5.61
Rot. Bonds3

About CID 46944507

CID 46944507 (PubChem CID 46944507) has the molecular formula C23H24BrFeN3+2 and a molecular weight of 478.22 g/mol.

Molecular Properties

Compound NameCID 46944507
PubChem CID46944507
Molecular FormulaC23H24BrFeN3+2
Molecular Weight478.22 g/mol
Exact Mass477.05
IUPAC Name—
SMILESBrc1ccc2nc([C]3[CH][CH][CH][CH]3)c(NC3CCCCC3)n2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H19BrN3.C5H5.Fe/c19-14-10-11-16-21-17(13-6-4-5-7-13)18(22(16)12-14)20-15-8-2-1-3-9-15;1-2-4-5-3-1;/h4-7,10-12,15,20H,1-3,8-9H2;1-5H;/q;;+2
InChIKeyBKMJXIQYKKPWLB-UHFFFAOYSA-N
XLogP5.61
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.22
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 46944507?
The IUPAC name of CID 46944507 (CID 46944507) is not available.
What is the SMILES notation for CID 46944507?
The canonical SMILES for CID 46944507 is Brc1ccc2nc([C]3[CH][CH][CH][CH]3)c(NC3CCCCC3)n2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 46944507?
The InChIKey is BKMJXIQYKKPWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN3.C5H5.Fe/c19-14-10-11-16-21-17(13-6-4-5-7-13)18(22(16)12-14)20-15-8-2-1-3-9-15;1-2-4-5-3-1;/h4-7,10-12,15,20H,1-3,8-9H2;1-5H;/q;;+2.
What are the key properties of CID 46944507?
CID 46944507 has a molecular weight of 478.22 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46944507 is sourced from PubChem (CID 46944507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).